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Molecule
1-(2-Propen-1-Yl) Hydrogen N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Glutamate
CAS: 144120-54-7 · C23H23NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144120-54-7
- Molecular Formula
- C23H23NO6
- Molecular Mass
- 409.44 g/mol
Identifiers
CAS Registry Number
144120-54-7
SMILES
C=CCOC(=O)[C@H](CCC(=O)O)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
ORKKMGRINLTBPC-FQEVSTJZSA-N
InChI
InChI=1S/C23H23NO6/c1-2-13-29-22(27)20(11-12-21(25)26)24-23(28)30-14-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h2-10,19-20H,1,11-14H2,(H,24,28)(H,25,26)/t20-/m0/s1
Names and Synonyms
- 1-(2-Propen-1-Yl) Hydrogen N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Glutamate Systematic Name
- L-Glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 1-(2-propen-1-yl) ester Synonym
- L-Glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 1-(2-propenyl) ester Synonym
- 1-(2-Propen-1-yl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate Synonym
- (4S)-4-(9H-Fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-prop-2-enoxypentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.44 g/mol | CAS Common Chemistry |
| 409.4380000000001 g/mol | RDKit | |
| 409.438 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)OCC=C)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C23H23NO6/c1-2-13-29-22(27)20(11-12-21(25)26)24-23(28)30-14-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h2-10,19-20H,1,11-14H2,(H,24,28)(H,25,26)/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ORKKMGRINLTBPC-FQEVSTJZSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | 1-(2-Propen-1-yl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.42000000000002 Ų | RDKit |
| 105.42 Ų | RDKit | |
| LogP | 3.6921000000000017 | RDKit |
| 3.6921 | RDKit | |
| Molar Refractivity | 111.55060000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 409.15253745600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 409.44 g/mol. Edit any field — others recompute live.
